
 CHEMBL26217

 72 77  0  0  0  0  0  0  0  0999 V2000
    3.6215   -1.0395   -2.9802 C   0  0  0  0  0
    4.0629   -0.6141   -1.5880 C   0  0  0  0  0
    4.4008    0.8740   -1.5443 C   0  0  0  0  0
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    5.7448    5.4973   -0.3514 C   0  0  0  0  0
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    7.4318    7.2436   -0.4624 C   0  0  0  0  0
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    3.4611    5.9245   -0.2414 O   0  0  0  0  0
    4.1227    3.7124    0.0123 N   0  0  0  0  0
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    2.3433    2.2016    2.6727 C   0  0  0  0  0
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    1.4046    4.3465    6.8448 C   0  0  0  0  0
    1.3015    4.5007    8.2279 C   0  0  0  0  0
    2.1584    3.8010    9.0637 C   0  0  0  0  0
    3.1137    2.9466    8.5135 C   0  0  0  0  0
    3.2422    2.7853    7.1161 C   0  0  0  0  0
    4.2978    1.8955    6.6356 C   0  0  0  0  0
    4.7220    0.8059    7.3072 N   0  0  0  0  0
    5.6748    0.3683    6.4735 N   0  0  0  0  0
    5.8711    1.0938    5.3707 N   0  0  0  0  0
    5.0024    2.0892    5.4696 N   0  0  0  0  0
    3.3768   -2.1062   -2.9924 H   0  0  0  0  0
    4.4153   -0.8649   -3.7139 H   0  0  0  0  0
    2.7333   -0.4835   -3.2975 H   0  0  0  0  0
    4.9371   -1.2050   -1.2915 H   0  0  0  0  0
    3.2619   -0.8351   -0.8733 H   0  0  0  0  0
    3.5280    1.4588   -1.8581 H   0  0  0  0  0
    5.1925    1.0926   -2.2725 H   0  0  0  0  0
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    4.1227    1.0533    0.6100 H   0  0  0  0  0
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    9.4432    6.4916   -0.7340 H   0  0  0  0  0
    8.8050    4.1158   -0.6862 H   0  0  0  0  0
    8.8468    8.6693   -0.4455 H   0  0  0  0  0
    6.1152    9.3806    0.5138 H   0  0  0  0  0
    7.2488   10.5403   -0.1162 H   0  0  0  0  0
    9.2745   11.1803    1.0928 H   0  0  0  0  0
   10.4577   11.2542    3.2594 H   0  0  0  0  0
    9.7813    9.7400    5.1038 H   0  0  0  0  0
    7.9143    8.1403    4.7734 H   0  0  0  0  0
    6.7213    8.0502    2.6135 H   0  0  0  0  0
    2.5047    2.3517    0.0455 H   0  0  0  0  0
    2.0315    4.0295   -0.0041 H   0  0  0  0  0
    2.8931    5.5118    2.1226 H   0  0  0  0  0
    2.7837    5.5578    4.5476 H   0  0  0  0  0
    2.0436    1.3123    4.6076 H   0  0  0  0  0
    2.2241    1.2460    2.1678 H   0  0  0  0  0
    0.7149    4.9022    6.2100 H   0  0  0  0  0
    0.5531    5.1686    8.6461 H   0  0  0  0  0
    2.0897    3.9181   10.1424 H   0  0  0  0  0
    3.7807    2.4097    9.1870 H   0  0  0  0  0
    6.2208   -0.4666    6.6663 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
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  3  4  1  0  0  0
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  5  6  2  0  0  0
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  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  2  0  0  0
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 31 32  2  0  0  0
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 39 72  1  0  0  0
 40 41  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL26217

>  <PubChem CID>
44274692

>  <Formula>
C33H31N7O

>  <Molecular Weight>
541.659000

>  <IUPAC Name>
6-(benzylamino)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)NCC3=CC=CC=C3)C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)NCC3=CC=CC=C3)C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

>  <InChI Std. ID>
InChI=1S/C33H31N7O/c1-2-3-13-31-35-30-19-18-26(34-21-23-9-5-4-6-10-23)20-29(30)33(41)40(31)22-24-14-16-25(17-15-24)27-11-7-8-12-28(27)32-36-38-39-37-32/h4-12,14-20,34H,2-3,13,21-22H2,1H3,(H,36,37,38,39)

>  <InChI Key>
AKALBVAZQOPMNW-UHFFFAOYSA-N

